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US20250092064, Example 85

E3L036362
Internal ID: BDB036362
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB036362/BDB036362.sdf
Basic Properties
Compound ID
E3L036362
Internal ID
BDB036362
Molecular formula
C33H38N6O4S
Molecular weight
614.772000
Exact mass
614.267525
XLogP
5.8059
TPSA
112.0800
HBA / HBD
11 / 3
Rotatable bonds
8
Heavy atoms / rings
44 / 7
Activity summary
IC50 unknown 65.00000000 nM
1 activity record(s) imported
InChIKey
HNWGZUJJAYBXRV-NKGOGPNWSA-N
SMILES
CCOC(=O)C[C@H](c1cc(CN2C[C@@H](C3CC3)Oc3ccc(O)nc3C2C)c2sccc2c1)c1cnc2c(c1C)NNN2C
Aliases
BDBM728899 (preferred) US20250092064, Example 85 (source_name) BDBM728899 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM728899 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM728899 Open - 10.7270/Q2C53RDC
PubChem CID176510901 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C[C@H](c1cc(CN2C[C@@H](C3CC3)Oc3ccc(O)nc3C2C)c2sccc2c1)c1cnc2c(c1C)NNN2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036362/BDB036362.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036362/BDB036362.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036362/BDB036362.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036362/BDB036362.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036362/BDB036362.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM728899 IC50 65 nM High DOI: 10.7270/Q2C53RDC 1